data_K7A # _chem_comp.id K7A _chem_comp.name "5-hydroxypyrazine-2,3-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H4 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-05 _chem_comp.pdbx_modified_date 2019-11-01 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 184.106 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K7A _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6MZ0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal K7A C10 C1 C 0 1 Y N N 8.118 -13.916 -34.070 -0.192 0.538 -0.004 C10 K7A 1 K7A C02 C2 C 0 1 N N N 8.348 -13.048 -31.677 1.707 -1.084 0.065 C02 K7A 2 K7A C04 C3 C 0 1 Y N N 7.949 -14.112 -32.697 0.257 -0.791 0.040 C04 K7A 3 K7A C06 C4 C 0 1 Y N N 7.071 -16.211 -33.084 -1.915 -1.527 0.037 C06 K7A 4 K7A C07 C5 C 0 1 Y N N 7.247 -16.008 -34.450 -2.365 -0.204 -0.018 C07 K7A 5 K7A C11 C6 C 0 1 N N N 8.697 -12.637 -34.700 0.786 1.652 -0.025 C11 K7A 6 K7A N05 N1 N 0 1 Y N N 7.433 -15.251 -32.243 -0.625 -1.787 0.059 N05 K7A 7 K7A N09 N2 N 0 1 Y N N 7.760 -14.882 -34.896 -1.495 0.794 -0.031 N09 K7A 8 K7A O01 O1 O 0 1 N N N 8.247 -13.281 -30.439 2.327 -1.516 -1.050 O01 K7A 9 K7A O03 O2 O 0 1 N N N 8.775 -11.936 -32.066 2.339 -0.935 1.092 O03 K7A 10 K7A O08 O3 O 0 1 N N N 6.879 -16.973 -35.385 -3.694 0.058 -0.041 O08 K7A 11 K7A O12 O4 O 0 1 N N N 8.001 -11.581 -34.727 0.358 2.920 -0.170 O12 K7A 12 K7A O13 O5 O 0 1 N N N 9.843 -12.643 -35.233 1.972 1.421 0.089 O13 K7A 13 K7A H2 H2 H 0 1 N N N 6.647 -17.134 -32.716 -2.628 -2.338 0.052 H2 K7A 14 K7A H3 H3 H 0 1 N N N 8.532 -12.519 -29.949 3.275 -1.694 -0.985 H3 K7A 15 K7A H4 H4 H 0 1 N N N 8.480 -10.897 -35.179 1.032 3.613 -0.178 H4 K7A 16 K7A H1 H1 H 0 1 N N N 7.065 -16.654 -36.260 -4.089 0.168 0.836 H1 K7A 17 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal K7A O08 C07 SING N N 1 K7A O13 C11 DOUB N N 2 K7A N09 C07 DOUB Y N 3 K7A N09 C10 SING Y N 4 K7A O12 C11 SING N N 5 K7A C11 C10 SING N N 6 K7A C07 C06 SING Y N 7 K7A C10 C04 DOUB Y N 8 K7A C06 N05 DOUB Y N 9 K7A C04 N05 SING Y N 10 K7A C04 C02 SING N N 11 K7A O03 C02 DOUB N N 12 K7A C02 O01 SING N N 13 K7A C06 H2 SING N N 14 K7A O01 H3 SING N N 15 K7A O12 H4 SING N N 16 K7A O08 H1 SING N N 17 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor K7A SMILES ACDLabs 12.01 "c1(c(C(O)=O)ncc(n1)O)C(O)=O" K7A InChI InChI 1.03 "InChI=1S/C6H4N2O5/c9-2-1-7-3(5(10)11)4(8-2)6(12)13/h1H,(H,8,9)(H,10,11)(H,12,13)" K7A InChIKey InChI 1.03 IEFXAUUVZLXLNL-UHFFFAOYSA-N K7A SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ncc(O)nc1C(O)=O" K7A SMILES CACTVS 3.385 "OC(=O)c1ncc(O)nc1C(O)=O" K7A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(nc(c(n1)C(=O)O)C(=O)O)O" K7A SMILES "OpenEye OEToolkits" 2.0.6 "c1c(nc(c(n1)C(=O)O)C(=O)O)O" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier K7A "SYSTEMATIC NAME" ACDLabs 12.01 "5-hydroxypyrazine-2,3-dicarboxylic acid" K7A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-oxidanylpyrazine-2,3-dicarboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K7A "Create component" 2018-11-05 RCSB K7A "Initial release" 2019-11-06 RCSB ##